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[ CAS No. 5111-70-6 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
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Chemical Structure| 5111-70-6
Chemical Structure| 5111-70-6
Structure of 5111-70-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5111-70-6 ]

CAS No. :5111-70-6 MDL No. :MFCD00003789
Formula : C10H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :QOPRWBRNMPANKN-UHFFFAOYSA-N
M.W : 162.19 Pubchem ID :78787
Synonyms :

Calculated chemistry of [ 5111-70-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.98
TPSA : 26.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 1.64
Log Po/w (WLOGP) : 1.82
Log Po/w (MLOGP) : 1.35
Log Po/w (SILICOS-IT) : 2.74
Consensus Log Po/w : 1.91

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.18
Solubility : 1.06 mg/ml ; 0.00657 mol/l
Class : Soluble
Log S (Ali) : -1.81
Solubility : 2.54 mg/ml ; 0.0157 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.23
Solubility : 0.0948 mg/ml ; 0.000585 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 5111-70-6 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501 UN#:2811
Hazard Statements:H301-H311-H331 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 5111-70-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 5111-70-6 ]
  • Downstream synthetic route of [ 5111-70-6 ]

[ 5111-70-6 ] Synthesis Path-Upstream   1~13

  • 1
  • [ 5111-70-6 ]
  • [ 22246-12-4 ]
YieldReaction ConditionsOperation in experiment
49% With sodium azide; sulfuric acid In benzene at 0 - 60℃; for 24 h;
Sulfuric acid (82.6 mL) was carefully added, at 0° C., to 5-methoxy-1-indanone (25 g, 154 mmol) in benzene (400 mL) followed by sodium azide (18 g, 277.4 mmol).
The resulting mixture was heated at 60° C. for 24 h.
After cooling at room temperature, the benzene was evaporated and the resulting mixture was diluted with water and extracted with dichloromethane.
After drying of the organic layer with MgSO4, filtration and evaporation the product was obtained as a white solid after purification by chromatography (SiO2, ethyl acetate/n-hexane 1:1 to 4:1 v:v gradient) (13.2 g, 49percent). MS: m/e=177.2 (M+)
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1993, vol. 32, # 12, p. 1209 - 1213
[2] Patent: US2003/225122, 2003, A1, . Location in patent: Page 18
[3] Patent: US2002/72518, 2002, A1,
[4] Patent: US5707994, 1998, A,
[5] Journal of Medicinal Chemistry, 2012, vol. 55, # 5, p. 2452 - 2468
[6] European Journal of Medicinal Chemistry, 2013, vol. 69, p. 920 - 930
  • 2
  • [ 337913-25-4 ]
  • [ 5111-70-6 ]
  • [ 22246-12-4 ]
Reference: [1] Patent: US5334600, 1994, A,
[2] Patent: US5260316, 1993, A,
  • 3
  • [ 5111-70-6 ]
  • [ 75-09-2 ]
  • [ 22246-12-4 ]
Reference: [1] Patent: US5334600, 1994, A,
  • 4
  • [ 5111-70-6 ]
  • [ 50727-04-3 ]
YieldReaction ConditionsOperation in experiment
95% With manganese(IV) oxide; ammonium hydroxide; oxygen; chlorobenzene In N,N-dimethyl-formamide at 100℃; for 24 h; Autoclave; Green chemistry General procedure: 0.01g of MnO2 catalyst, 0.5mmol of 1-indanone, 0.2g of ammonia water (25wtpercent) and 2g of chlorobenzene were added to a stainless steel autoclave with a polytetrafluoroethylene inner liner.The temperature was raised to 110 by automatic temperature controller, 0.6MPa oxygen was added and the reaction was continued for 4h. The pressure was kept constant during the reaction.The reaction product was analyzed using GC-MS with a phthalamide yield of 85percent.
Reference: [1] Patent: CN106278990, 2017, A, . Location in patent: Paragraph 0013; 0017; 0018; 0020; 0023; 0028
  • 5
  • [ 5111-69-3 ]
  • [ 13623-25-1 ]
  • [ 5111-70-6 ]
Reference: [1] Tetrahedron Letters, 1998, vol. 39, # 11, p. 1385 - 1388
[2] Synthesis, 1994, # 9, p. 915 - 916
[3] Journal of Organic Chemistry, 1997, vol. 62, # 25, p. 8767 - 8772
[4] European Journal of Organic Chemistry, 2003, # 3, p. 578 - 586
[5] ChemCatChem, 2013, vol. 5, # 1, p. 126 - 129
  • 6
  • [ 54125-02-9 ]
  • [ 77970-18-4 ]
  • [ 13623-25-1 ]
  • [ 5111-70-6 ]
Reference: [1] Tetrahedron Letters, 1981, vol. 22, p. 603 - 606
  • 7
  • [ 5111-70-6 ]
  • [ 22245-98-3 ]
Reference: [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 5, p. 2452 - 2468
  • 8
  • [ 5111-70-6 ]
  • [ 3469-08-7 ]
Reference: [1] Journal of Organic Chemistry, 1961, vol. 26, p. 4859 - 4866
[2] Journal of Organic Chemistry, 2004, vol. 69, # 16, p. 5204 - 5211
[3] Journal of pharmaceutical sciences, 1965, vol. 54, # 5, p. 756 - 760
[4] Patent: US2012/40948, 2012, A1,
  • 9
  • [ 5111-69-3 ]
  • [ 5111-70-6 ]
  • [ 3469-08-7 ]
Reference: [1] Journal of Physical Organic Chemistry, 2006, vol. 19, # 6, p. 359 - 364
  • 10
  • [ 5111-70-6 ]
  • [ 72913-59-8 ]
YieldReaction ConditionsOperation in experiment
70%
Stage #1: With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In tetrachloromethane for 2.5 h; Reflux
Stage #2: With triethylamine In tetrachloromethane at 0℃;
General procedure: NBS (195 mg, 1.1 mmol) and AIBN (2 mg, 0.01 mmol) were added to a CCl4 solution (4 ml) of the 6-methoxyindanone (162 mg, 1 mmol). The resulting mixture was stirred at reflux temperature for 2.5 h, then cooled and filtered through Celite, which was then washed with CCl4. The filtrate was cooled to 0 °C and treated with triethylamine (0.28 mL, 2.0 mmol) overnight, then concentrated in vacuuo. Chromatography of the residue (1 : 9~1 : 4 EtOAc/hexanes) afforded 97 mg (60percent) of enone 1a as the pink oil which solidified as light red solid in refrigerator.
70% With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In tetrachloromethane for 2.5 h; Reflux General procedure: NBS (195 mg, 1.1 mmol) and AIBN (2 mg, 0.01 mmol) were added to a CCl4 solution (4 ml) of the 6-methoxyindanone (162 mg, 1 mmol).The resulting mixture was stirred at reflux temperature for 2.5 h, then cooledand filtered through Celite, which was then washed with CCl4. The filtrate was cooled to 0 °C and treated with triethylamine (0.28 mL, 2.0 mmol)overnight, then concentrated in vacuuo. Chromatography of the residue (19~14 EtOAc/hexanes) afforded 97 mg (60percent) of enone 1a as the pink oil which solidified as light red solid in refrigerator.
Reference: [1] Tetrahedron Letters, 2014, vol. 55, # 5, p. 975 - 978
[2] Tetrahedron Letters, 2015, vol. 55, # 5, p. 975 - 978
[3] Organic and Biomolecular Chemistry, 2007, vol. 5, # 16, p. 2627 - 2635
[4] Tetrahedron Asymmetry, 2003, vol. 14, # 4, p. 481 - 487
[5] Journal of Chemical Research, Miniprint, 1988, # 10, p. 2401 - 2422
[6] Journal of Organic Chemistry, 1982, vol. 47, # 2, p. 315 - 319
[7] Angewandte Chemie - International Edition, 2016, vol. 55, # 33, p. 9763 - 9767[8] Angew. Chem., 2016, vol. 128, # 33, p. 9915 - 9919,5
  • 11
  • [ 5111-70-6 ]
  • [ 252061-78-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1999, vol. 42, # 23, p. 4875 - 4889
  • 12
  • [ 5111-70-6 ]
  • [ 295779-82-7 ]
Reference: [1] Chemical Communications, 2000, # 14, p. 1323 - 1324
  • 13
  • [ 5111-70-6 ]
  • [ 295779-82-7 ]
Reference: [1] Molecules, 2009, vol. 14, # 7, p. 2394 - 2409
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